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2.4x avg speedup on PMG struct to CHGNET graph conversion #40

Merged
merged 18 commits into from
Jun 28, 2023
Merged

2.4x avg speedup on PMG struct to CHGNET graph conversion #40

merged 18 commits into from
Jun 28, 2023

Commits on Jun 27, 2023

  1. Wrote cygraph.

    @AegisIK
    AegisIK committed Jun 27, 2023
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  2. Merge branch 'CederGroupHub:main' into fast_graph_conversion

    @AegisIK
    AegisIK authored Jun 27, 2023
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  3. Merge branch 'main' into fast_graph_conversion

    @janosh
    janosh committed Jun 27, 2023
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  4. auto fixes

    @janosh
    janosh committed Jun 27, 2023
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  5. fix typos

    @janosh
    janosh committed Jun 27, 2023
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Commits on Jun 28, 2023

  1. 1. added test cases for legacy and fast converter 

    2. rewrite arg names nad docstrings
3. added arg in model initialization to select converter algorithm
    @BowenD-UCB @janosh
    BowenD-UCB authored and janosh committed Jun 28, 2023
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  2. fixed typo

    @BowenD-UCB @janosh
    BowenD-UCB authored and janosh committed Jun 28, 2023
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  3. fixed linting and test_relaxation.py

    @BowenD-UCB
    BowenD-UCB committed Jun 28, 2023
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  4. fix tests

    @janosh
    janosh committed Jun 28, 2023
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  5. use pytest.mark.parametrize to keep relaxation test DRY

    @janosh
    janosh committed Jun 28, 2023
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  6. add CrystalGraphConverter.__repr__ used to refactor CrystalGraphConve… 

    …rter(verbose=True)
    @janosh
    janosh committed Jun 28, 2023
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  7. check for converter_verbose message in stdout in test_model()

    @janosh
    janosh committed Jun 28, 2023
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  8. fix pyproject version number

    @janosh
    janosh committed Jun 28, 2023
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  9. make sure we check out repo where PR originates (rather than our own)

    @janosh
    janosh committed Jun 28, 2023
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  10. more test cases in test_model

    @BowenD-UCB
    BowenD-UCB committed Jun 28, 2023
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  11. reduce repetition in test_predict_batched_structures()

    @janosh
    janosh committed Jun 28, 2023
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  12. Merge branch 'main' into fast_graph_conversion

    @janosh
    janosh committed Jun 28, 2023
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  13. tweak test_predict_structure_supercell() using np.allclose

    @janosh
    janosh committed Jun 28, 2023
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